[
  {
    "molid": "mol11665",
    "smiles": "CC(CC(=O)O)(Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](CC(=O)O)(Cc1ccccc1)C(=O)O",
        "std_free_energy": -3.435847759246826,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](CC(=O)[O-])(Cc1ccccc1)C(=O)O",
        "std_free_energy": -8.817055702209473,
        "relative_population": 0.6123203105183787
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@](CC(=O)O)(Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.359979629516602,
        "relative_population": 0.38767968948162124
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@](CC(=O)[O-])(Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.787103652954102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]